3MCU

crystal structure of the dipicolinate synthase chain b from bacillus cereus. northeast structural genomics consortium target bcr215.

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: A-E
  • Int. Res.: 31
  • Norm. En. per Res.: -4.4712
• Hub Node: A(4)

All Interactions

Chains	Hydro. Bond Ener. (kJ/mol)	Elec. Ener. (kJ/mol)	VDW. Ener. (kJ/mol)	Tot. Stab. Ener. (kJ/mol)	#int. res.	# Short cont.	#Hydr. int.	#VDW pairs	#salt bridges	#Pot. fav. elec. int	#Pot. unfav. elec. int
A-B	-49.7124	8.5832	-181.413	-222.5422	83	13	5	7489	0	10	16
A-C	-13.7817	1.8018	-109.001	-120.9809	71	5	2	5221	1	13	14
A-E	-71.8268	5.878	-72.6596	-138.6084	31	6	0	2792	0	2	10
A-F	-27.7206	17.2031	-110.262	-120.7794	72	8	2	5537	1	13	14
B-C	-59.9576	5.6829	-63.5431	-117.8178	28	6	0	2760	0	2	10
B-D	-27.6398	-2.2881	-114.505	-144.4329	70	7	1	5401	1	14	14
B-E	-18.1506	3.952	-104.158	-118.3566	69	5	1	5231	0	13	14
C-D	-57.7874	2.3221	-173.689	-229.1543	81	11	6	7636	0	10	16
C-F	-31.2323	1.8081	-103.881	-133.3052	71	7	2	5088	2	13	14
D-E	-24.4637	14.6072	-107.189	-117.0455	71	6	1	5461	0	13	14
D-F	-61.4282	5.8195	-70.2538	-125.8625	30	6	0	2791	0	2	10
E-F	-57.7689	-18.946	-194.545	-271.26	83	12	5	7909	2	10	16

Interface residues

• A-B: ALA102A, ALA133A, ALA133B, ALA146A, ALA146B, ALA159A, ALA159B, ARG143A, ARG143B, ARG170A, ARG170B, ARG196A, ARG196B, ASN137A, ASN137B, ASN140A, ASN140B, ASN165A, ASN165B, ASP132A, ASP132B, ASP158B, GLN157A, GLN157B, GLN186A, GLN186B, GLN188A, GLN188B, GLU161A, GLU161B, GLU193A, GLU193B, GLY135A, GLY135B, GLY138A, GLY138B, GLY156A, GLY156B, LEU134A, LEU134B, LEU136A, LEU136B, LEU141A, LEU141B, LEU144A, LEU144B, LEU187A, LEU187B, LYS162A, LYS162B, LYS163A, LYS163B, LYS185A, LYS194A, LYS194B, PHE152A, PHE152B, PHE155A, PHE155B, PHE195A, PHE195B, PRO154A, PRO154B, PRO160A, PRO160B, PRO164A, PRO164B, PRO189A, PRO189B, SER166A, SER166B, THR147A, THR147B, TYR197A, TYR197B, VAL139A, VAL139B, VAL190A, VAL190B, VAL191A, VAL191B, VAL192A, VAL192B
• A-C: ALA102A, ALA102C, ALA104C, ALA114C, ALA116C, ALA133A, ALA146C, ALA159A, ARG119C, ARG143A, ARG143C, ASN103A, ASN103C, ASN120C, ASN131A, ASN137A, ASN140A, ASN140C, ASN149C, ASN165A, ASN96A, ASP107A, ASP107C, ASP132A, ASP158A, CYS17A, GLU161A, GLU77C, GLY121C, GLY135A, GLY138A, GLY14A, GLY80C, GLY95A, HIS16A, ILE150C, ILE73C, LEU111C, LEU118C, LEU126C, LEU134A, LEU136A, LEU141A, LEU144C, LEU93A, LYS100A, LYS100C, LYS115C, LYS122C, LYS148C, LYS162A, LYS163A, PHE101C, PRO164A, PRO81C, SER108C, SER129A, SER15A, SER166A, SER97A, SER99A, SER99C, THR106C, THR117C, THR130A, THR147C, THR18A, THR94A, VAL124C, VAL139A, VAL74C
• A-E: ALA146A, ALA146E, ARG143A, ARG143E, ASN149A, ASN149E, GLN186A, GLN186E, GLY121A, GLY121E, GLY184A, GLY184E, ILE150A, ILE150E, LEU118A, LEU118E, LEU144A, LEU144E, LYS122E, LYS148A, LYS148E, LYS185A, LYS185E, PHE152A, PHE152E, THR147A, THR147E, TYR151A, TYR151E, VAL124A, VAL124E
• A-F: ALA102A, ALA102F, ALA104A, ALA114A, ALA116A, ALA133F, ALA146A, ALA159F, ARG119A, ARG143A, ARG143F, ASN103A, ASN103F, ASN120A, ASN131F, ASN137F, ASN140A, ASN140F, ASN149A, ASN165F, ASN96F, ASP107A, ASP107F, ASP132F, ASP158F, GLU161F, GLU77A, GLY121A, GLY135F, GLY138F, GLY14F, GLY80A, GLY95F, HIS16F, ILE150A, ILE73A, LEU111A, LEU118A, LEU126A, LEU134F, LEU136F, LEU141F, LEU144A, LYS100A, LYS100F, LYS115A, LYS122A, LYS148A, LYS162F, LYS163F, LYS82A, PHE101A, PRO164F, PRO81A, PRO84A, SER108A, SER129F, SER15F, SER166F, SER97F, SER99A, SER99F, THR106A, THR117A, THR130F, THR147A, THR18F, THR94F, TYR42F, VAL124A, VAL139F, VAL74A
• B-C: ALA146B, ALA146C, ARG143B, ARG143C, ASN149B, ASN149C, GLN186B, GLN186C, GLY184B, GLY184C, ILE150B, ILE150C, LEU118C, LEU144B, LEU144C, LYS122B, LYS148B, LYS148C, LYS185B, LYS185C, PHE152B, PHE152C, THR147B, THR147C, TYR151B, TYR151C, VAL124B, VAL124C
• B-D: ALA102B, ALA102D, ALA104B, ALA114B, ALA116B, ALA133D, ALA146B, ALA159D, ARG119B, ARG143B, ARG143D, ASN103B, ASN103D, ASN120B, ASN131D, ASN137D, ASN140B, ASN140D, ASN149B, ASN165D, ASN96D, ASP107B, ASP107D, ASP132D, CYS17D, GLU161D, GLU77B, GLY121B, GLY135D, GLY138D, GLY14D, GLY80B, GLY95D, HIS16D, ILE150B, ILE73B, LEU111B, LEU118B, LEU126B, LEU134D, LEU136D, LEU141D, LEU144B, LYS100B, LYS100D, LYS115B, LYS122B, LYS148B, LYS162D, LYS163D, PHE101B, PRO164D, PRO81B, SER108B, SER129D, SER15D, SER166D, SER97D, SER99B, SER99D, THR106B, THR117B, THR130D, THR147B, THR18D, THR94D, TYR42D, VAL124B, VAL139D, VAL74B
• B-E: ALA102B, ALA102E, ALA104E, ALA114E, ALA116E, ALA133B, ALA146E, ALA159B, ARG119E, ARG143B, ARG143E, ASN103B, ASN103E, ASN120E, ASN131B, ASN137B, ASN140B, ASN140E, ASN149E, ASN165B, ASN96B, ASP107B, ASP107E, ASP132B, GLU161B, GLU77E, GLY121E, GLY135B, GLY138B, GLY14B, GLY80E, GLY95B, HIS16B, ILE150E, ILE73E, LEU111E, LEU118E, LEU126E, LEU134B, LEU136B, LEU141B, LEU144E, LYS100B, LYS100E, LYS115E, LYS122E, LYS148E, LYS162B, LYS163B, PHE101E, PRO164B, PRO81E, SER108E, SER129B, SER15B, SER166B, SER97B, SER99B, SER99E, THR106E, THR117E, THR130B, THR147E, THR18B, THR94B, TYR42B, VAL124E, VAL139B, VAL74E
• C-D: ALA133C, ALA133D, ALA146C, ALA146D, ALA159C, ALA159D, ARG143C, ARG143D, ARG170C, ARG170D, ARG196C, ARG196D, ASN137C, ASN137D, ASN140C, ASN140D, ASN165C, ASN165D, ASP132C, ASP132D, ASP158C, GLN157C, GLN157D, GLN186C, GLN186D, GLN188C, GLN188D, GLU161C, GLU161D, GLU193C, GLU193D, GLY135C, GLY135D, GLY138C, GLY138D, GLY156C, GLY156D, LEU134C, LEU134D, LEU136C, LEU136D, LEU141C, LEU141D, LEU144C, LEU144D, LEU187C, LEU187D, LYS162C, LYS162D, LYS163C, LYS163D, LYS194C, LYS194D, PHE152C, PHE152D, PHE155C, PHE155D, PHE195C, PHE195D, PRO154C, PRO154D, PRO160C, PRO160D, PRO164C, PRO164D, PRO189C, PRO189D, SER166C, SER166D, THR147C, THR147D, TYR197C, TYR197D, VAL139C, VAL139D, VAL190C, VAL190D, VAL191C, VAL191D, VAL192C, VAL192D
• C-F: ALA102C, ALA102F, ALA104F, ALA114F, ALA116F, ALA133C, ALA146F, ALA159C, ARG119F, ARG143C, ARG143F, ASN103C, ASN103F, ASN120F, ASN131C, ASN137C, ASN140C, ASN140F, ASN149F, ASN165C, ASN96C, ASP107C, ASP107F, ASP132C, CYS17C, GLU161C, GLU77F, GLY121F, GLY135C, GLY138C, GLY14C, GLY80F, GLY95C, HIS16C, ILE150F, ILE73F, LEU111F, LEU118F, LEU126F, LEU134C, LEU136C, LEU141C, LEU144F, LEU93C, LYS100C, LYS100F, LYS115F, LYS122F, LYS148F, LYS162C, LYS163C, PHE101F, PRO164C, PRO81F, SER108F, SER129C, SER15C, SER166C, SER97C, SER99C, SER99F, THR106F, THR117F, THR130C, THR147F, THR18C, THR94C, TYR42C, VAL124F, VAL139C, VAL74F
• D-E: ALA102D, ALA102E, ALA104D, ALA114D, ALA116D, ALA133E, ALA146D, ALA159E, ARG119D, ARG143D, ARG143E, ASN103D, ASN103E, ASN120D, ASN131E, ASN137E, ASN140D, ASN140E, ASN149D, ASN165E, ASN96E, ASP107D, ASP107E, ASP132E, ASP158E, GLU161E, GLU77D, GLY121D, GLY135E, GLY138E, GLY14E, GLY80D, GLY95E, HIS16E, ILE150D, ILE73D, LEU111D, LEU118D, LEU126D, LEU134E, LEU136E, LEU141E, LEU144D, LYS100D, LYS100E, LYS115D, LYS122D, LYS148D, LYS162E, LYS163E, LYS82D, PHE101D, PRO164E, PRO81D, SER108D, SER129E, SER15E, SER166E, SER97E, SER99D, SER99E, THR106D, THR117D, THR130E, THR147D, THR18E, THR94E, TYR42E, VAL124D, VAL139E, VAL74D
• D-F: ALA146D, ALA146F, ARG143D, ARG143F, ASN120D, ASN149D, ASN149F, GLN186D, GLN186F, GLY121D, GLY184D, GLY184F, ILE150D, ILE150F, LEU118D, LEU118F, LEU144D, LEU144F, LYS148D, LYS148F, LYS185D, LYS185F, PHE152D, PHE152F, THR147D, THR147F, TYR151D, TYR151F, VAL124D, VAL124F
• E-F: ALA133E, ALA133F, ALA146E, ALA146F, ALA159E, ALA159F, ARG143E, ARG143F, ARG170E, ARG170F, ARG196E, ARG196F, ASN137E, ASN137F, ASN140E, ASN140F, ASN165E, ASN165F, ASP132E, ASP132F, ASP158F, GLN157E, GLN157F, GLN186E, GLN186F, GLN188E, GLN188F, GLU161E, GLU161F, GLU193E, GLU193F, GLY135E, GLY135F, GLY138E, GLY138F, GLY156E, GLY156F, LEU134E, LEU134F, LEU136E, LEU136F, LEU141E, LEU141F, LEU144E, LEU144F, LEU187E, LEU187F, LYS162E, LYS162F, LYS163E, LYS163F, LYS185E, LYS185F, LYS194E, LYS194F, PHE152E, PHE152F, PHE155E, PHE155F, PHE195E, PHE195F, PRO154E, PRO154F, PRO160E, PRO160F, PRO164E, PRO164F, PRO189E, PRO189F, SER166E, SER166F, THR147E, THR147F, TYR197E, TYR197F, VAL139E, VAL139F, VAL190E, VAL190F, VAL191E, VAL191F, VAL192E, VAL192F